1-(prop-2-en-1-yl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 91722
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: o1c(=O)n(c2c(cccc2)c1=O)CC=C
• Canonical SMILES: C=CCn1c(=O)oc(=O)c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-2-7-12-9-6-4-3-5-8(9)10(13)15-11(12)14/h2-6H,1,7H2
• InChIKey: LPYKDXKUIKQFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 1-(prop-2-en-1-yl)-3,1-benzoxazine-2,4-dione
• Synonyms: N-Allylisatoic anhydride 98%; 1-allyl-1,4-dihydro-2H-3,1-benzoxazine-2,4-dione

Database IDs

• CAS Number: 50784-07-1
• MDL Number: MFCD00052602
• PubChem SID: 162078421
• PubChem CID: 735787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.071424
• LogD (pH = 7.4): 2.071424
• Log P: 2.071424
• Molar Refractivity: 54.1049 cm^3
• Polarizability: 20.515686 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%